N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide

• ChemBase ID: 353627
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(c1c2c(nccc2)ccc1)NCC1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1cccc2c1cccn2)NCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H23N5O/c26-20(18-3-1-5-19-17(18)4-2-8-22-19)23-11-15-6-9-25(10-7-15)13-16-12-21-14-24-16/h1-5,8,12,14-15H,6-7,9-11,13H2,(H,21,24)(H,23,26)
• InChIKey: VKTLNSNRADXZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6015732
• LogD (pH = 7.4): 0.9366074
• Log P: 1.3800987
• Molar Refractivity: 101.2687 cm^3
• Polarizability: 39.884 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5